naphthalene+NH2+CHO C11H9NO
B_9ebe6f4920 · SMILES Nc1cc(C=O)cc2ccccc12 · InChIKey XLRFZCGQLSOYFX-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 81.2 | 99.1 | +17.8 |
| 2 | 141.8 | 154.4 | +12.7 |
| 3 | 174.3 | 184.3 | +10.0 |
| 4 | 193.8 | 210.0 | +16.2 |
| 5 | 203.7 | 217.9 | +14.2 |
| 6 | 280.7 | 289.1 | +8.4 |
| 7 | 319.5 | 325.2 | +5.8 |
| 8 | 341.8 | 349.8 | +8.0 |
| 9 | 368.1 | 371.8 | +3.7 |
| 10 | 440.8 | 450.8 | +10.0 |
| 11 | 464.2 | 470.4 | +6.2 |
| 12 | 515.1 | 525.9 | +10.8 |
| 13 | 533.6 | 539.9 | +6.3 |
| 14 | 545.2 | 549.9 | +4.7 |
| 15 | 588.4 | 597.5 | +9.1 |
| 16 | 618.6 | 622.2 | +3.6 |
| 17 | 637.5 | 653.5 | +16.0 |
| 18 | 689.2 | 702.0 | +12.8 |
| 19 | 722.4 | 731.1 | +8.7 |
| 20 | 762.8 | 772.1 | +9.3 |
| 21 | 778.5 | 787.2 | +8.7 |
| 22 | 792.9 | 807.4 | +14.4 |
| 23 | 855.6 | 873.0 | +17.4 |
| 24 | 883.6 | 893.3 | +9.7 |
| 25 | 886.8 | 904.4 | +17.5 |
| 26 | 888.5 | 913.0 | +24.5 |
| 27 | 954.6 | 984.8 | +30.2 |
| 28 | 989.8 | 1011.8 | +21.9 |
| 29 | 1002.0 | 1019.8 | +17.8 |
| 30 | 1025.4 | 1043.3 | +17.8 |
| 31 | 1062.4 | 1070.6 | +8.2 |
| 32 | 1098.4 | 1109.1 | +10.6 |
| 33 | 1149.4 | 1150.3 | +0.9 |
| 34 | 1172.0 | 1171.3 | -0.8 |
| 35 | 1188.0 | 1189.0 | +1.0 |
| 36 | 1206.2 | 1209.7 | +3.5 |
| 37 | 1263.0 | 1261.5 | -1.5 |
| 38 | 1279.7 | 1280.6 | +0.9 |
| 39 | 1335.6 | 1334.8 | -0.8 |
| 40 | 1395.1 | 1391.7 | -3.4 |
| 41 | 1415.8 | 1423.3 | +7.5 |
| 42 | 1442.0 | 1450.1 | +8.1 |
| 43 | 1456.3 | 1465.9 | +9.6 |
| 44 | 1491.3 | 1506.3 | +14.9 |
| 45 | 1506.4 | 1523.1 | +16.7 |
| 46 | 1567.0 | 1595.4 | +28.4 |
| 47 | 1633.0 | 1663.1 | +30.1 |
| 48 | 1652.8 | 1677.6 | +24.7 |
| 49 | 1678.7 | 1713.8 | +35.1 |
| 50 | 1700.3 | 1729.3 | +29.0 |
| 51 | 1792.9 | 1826.9 | +34.0 |
| 52 | 2909.7 | 2960.8 | +51.1 |
| 53 | 3179.7 | 3224.2 | +44.5 |
| 54 | 3183.1 | 3225.7 | +42.6 |
| 55 | 3191.3 | 3234.5 | +43.2 |
| 56 | 3200.1 | 3244.2 | +44.0 |
| 57 | 3204.2 | 3247.9 | +43.7 |
| 58 | 3213.8 | 3257.3 | +43.4 |
| 59 | 3543.4 | 3592.3 | +48.8 |
| 60 | 3637.8 | 3688.3 | +50.5 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 02:56:33 → 2026-10-07 04:01:33, 3899 s, peak 4.01 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest